6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 542510
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)CC)C(=O)N(C(C)C)C
• InChI: InChI=1S/C21H26N4O/c1-6-15-8-9-19-17(10-15)18(21(26)24(5)14(3)4)11-20(23-19)16-12-22-25(7-2)13-16/h8-14H,6-7H2,1-5H3
• InChIKey: WRLFRBTWKKZZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-(1-ethylpyrazol-4-yl)-N-isopropyl-N-methylquinoline-4-carboxamide
• 别名: 6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-isopropyl-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9779313
• LogD (pH = 7.4): 3.9780087
• Log P: 3.9780097
• 摩尔折射率: 116.0769 cm^3
• 极化性: 42.180256 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.9
• 极化表面积: 51.02 Å^2